Metabolite 4-hydroxyalprazolam

Name

4-hydroxyalprazolam

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

U0COM4319X

CAS number

30896-57-2

Weight

Average: 324.764
Monoisotopic: 324.077788765

Chemical Formula

C₁₇H₁₃ClN₄O

InChI Key

CEYGCFLPQFNPST-UHFFFAOYSA-N

InChI

InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3

IUPAC Name

12-chloro-3-methyl-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

SMILES

CC1=NN=C2C(O)N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-5291000000-18a84fdfd5aee1c59e5c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-ec28a25d84bb6994e539
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0019000000-0241801559d0ff5abfe3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0029000000-e5eead7ee5d857b96302
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-2029000000-56a9b76386306a97f949
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0frw-1091000000-4e1c00e5b4c8e2ce9623
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-8090000000-2328bfff91bed1fcbaf3

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.4096094	predicted	DarkChem Lite v0.1.0
[M-H]-	170.98126	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.5728094	predicted	DarkChem Lite v0.1.0
[M+H]+	173.33925	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.5097094	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.25575	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties